iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline

C20H13IrN2- — CID 140786386

IUPACiridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline
SMILES[Ir].[c-]1ccc(-c2cccnc2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C20H13N2.Ir/c1-2-6-19-14-22-20(12-16(19)5-1)17-8-3-7-15(11-17)18-9-4-10-21-13-18;/h1-7,9-14H;/q-1;
InChIKeyDAANCSVBTCYWCT-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.76
Rot. Bonds2

About iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline

iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline (PubChem CID 140786386) has the molecular formula C20H13IrN2- and a molecular weight of 473.56 g/mol. Its IUPAC name is iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Nameiridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline
PubChem CID140786386
Molecular FormulaC20H13IrN2-
Molecular Weight473.56 g/mol
Exact Mass474.07
IUPAC Nameiridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline
SMILES[Ir].[c-]1ccc(-c2cccnc2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C20H13N2.Ir/c1-2-6-19-14-22-20(12-16(19)5-1)17-8-3-7-15(11-17)18-9-4-10-21-13-18;/h1-7,9-14H;/q-1;
InChIKeyDAANCSVBTCYWCT-UHFFFAOYSA-N
XLogP4.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786291
3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786199
3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786374
3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786479
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);tris(1-phenylisoquinoline);2-phenylpyridine
CID 157485736
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
3-[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]isoquinoline
CID 129133243
3-azulen-2-ylisoquinoline
CID 139326489
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine
CID 153429636
10-isoquinolin-3-yl-5-phenylbenzo[g]isoquinoline
CID 59183169

Frequently Asked Questions

What is the IUPAC name of iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline?
The IUPAC name of iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline (CID 140786386) is iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline is [Ir].[c-]1ccc(-c2cccnc2)cc1-c1cc2ccccc2cn1.
What is the InChIKey of iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline?
The InChIKey is DAANCSVBTCYWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.Ir/c1-2-6-19-14-22-20(12-16(19)5-1)17-8-3-7-15(11-17)18-9-4-10-21-13-18;/h1-7,9-14H;/q-1;.
What are the key properties of iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline?
iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline has a molecular weight of 473.56 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 140786386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).